N-benzyl-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-amine

C20H25NO — CID 19078599

IUPACN-benzyl-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-amine
SMILESCc1c(C)c2c(c(C)c1NCc1ccccc1)CC(C)(C)O2
InChIInChI=1S/C20H25NO/c1-13-14(2)19-17(11-20(4,5)22-19)15(3)18(13)21-12-16-9-7-6-8-10-16/h6-10,21H,11-12H2,1-5H3
InChIKeyDFRMCHGQUDWHRF-UHFFFAOYSA-N
MW295.43 g/mol
LogP4.94
Rot. Bonds3

About N-benzyl-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-amine

N-benzyl-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-amine (PubChem CID 19078599) has the molecular formula C20H25NO and a molecular weight of 295.43 g/mol. Its IUPAC name is N-benzyl-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-amine.

Molecular Properties

Compound NameN-benzyl-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-amine
PubChem CID19078599
Molecular FormulaC20H25NO
Molecular Weight295.43 g/mol
Exact Mass295.19
IUPAC NameN-benzyl-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-amine
SMILESCc1c(C)c2c(c(C)c1NCc1ccccc1)CC(C)(C)O2
InChIInChI=1S/C20H25NO/c1-13-14(2)19-17(11-20(4,5)22-19)15(3)18(13)21-12-16-9-7-6-8-10-16/h6-10,21H,11-12H2,1-5H3
InChIKeyDFRMCHGQUDWHRF-UHFFFAOYSA-N
XLogP4.94
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-amine?
The IUPAC name of N-benzyl-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-amine (CID 19078599) is N-benzyl-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-amine.
What is the SMILES notation for N-benzyl-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-amine?
The canonical SMILES for N-benzyl-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-amine is Cc1c(C)c2c(c(C)c1NCc1ccccc1)CC(C)(C)O2.
What is the InChIKey of N-benzyl-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-amine?
The InChIKey is DFRMCHGQUDWHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO/c1-13-14(2)19-17(11-20(4,5)22-19)15(3)18(13)21-12-16-9-7-6-8-10-16/h6-10,21H,11-12H2,1-5H3.
What are the key properties of N-benzyl-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-amine?
N-benzyl-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-amine has a molecular weight of 295.43 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-amine is sourced from PubChem (CID 19078599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).